4-(4-ethyl-6-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}pyrimidin-2-yl)morpholine

• ChemBase编号: 333719
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1c(nc(cc1N1CCC(Cc2n(cnn2)C)CC1)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C19H29N7O/c1-3-16-13-17(22-19(21-16)26-8-10-27-11-9-26)25-6-4-15(5-7-25)12-18-23-20-14-24(18)2/h13-15H,3-12H2,1-2H3
• InChIKey: ZNWCMGHROKIGNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethyl-6-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}pyrimidin-2-yl)morpholine
• IUPAC传统名: 4-(4-ethyl-6-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}pyrimidin-2-yl)morpholine
• 别名: 4-(4-ethyl-6-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}pyrimidin-2-yl)morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.23721619
• LogD (pH = 7.4): 1.5653913
• Log P: 1.8785951
• 摩尔折射率: 109.0116 cm^3
• 极化性: 39.30496 Å^3
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.37
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 5